MCS Similarity score reporting

A program that loads a previously generated MCS fragment database, then returns the highest Maximum Common Substructure (Tanimoto) scores from the provided input query structures.

Schematic representation of the MCS fragment index and search process

See also

• OEMCSFragDatabase class

• OEMCSFragDatabaseOptions class

Command Line Interface

prompt> MCSFragDatabase -indb index.mcsfrag -query queries.sdf

Code

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MCSFragDatabase.cpp